Searching for better X-ray and γ-ray photodetectors: structure-composition properties of the TlPb2Br5-x I x quaternary system.

Developing X-ray and γ-ray detectors with stable operation at ambient temperature and high energy resolution is an open challenge. Here, we present an approach to search for new detector materials, combining binary photodetector compounds. More specifically, we explore quaternary TlPb2Br5-x I x compositions, relying on materials synergy between TlBr, TlI, and PbI2 photodetectors. We discover a broad solid solution in the TlPb2Br5-'TlPb2I5' section, which can be derived from a new quaternary compound, TlPb2BrI4, by partial substitution of Br by I atoms on the 4c site or by replacement of I by Br atoms on the 16l site. We carry out a thorough crystallographic analysis of the new TlPb2BrI4 compound and prepare a high-quality standardized structure file. We also complete the phase diagram of the TlPb2Br5-'TlPb2I5' section, based on 21 alloys. Furthermore, we synthesize a series of high quality centimeter-sized TlPb2Br5-x I x single crystals (x = 2, 2.5, 3, 3.5, 4, 4.5) by the Bridgman-Stockbarger method and study their structure and properties using a combination of experimental techniques (X-ray diffraction, X-ray photoelectron spectroscopy, and absorption spectroscopy) and theoretical calculations.

Electron, phonon and thermoelectric properties of Cu7PS6 crystal calculated at DFT level.

The promising class of the environment-friendly thermoelectrics is the copper-based argyrodite-type ion-conducting crystals exhibiting just extraordinary low thermal conductivity below the glass limit associated with the molten copper sublattice leading to a softening of phonon modes. To explain why the argyrodite structure containing copper ions favors the low thermal conductivity, we have utilized the ab initio calculations of the electron, phonon, and thermoelectric properties of Cu7PS6 crystal in the framework of the density functional and Boltzmann transport theories. To obtain the reliable thermoelectric properties of Cu7PS6, we take into account the dependence of the electron effective mass m* on the redundant carrier concentration n. We propose to use the Burstein-Moss effect for the calculation of the electron effective mass m* of a semiconductor. We have found the strong nonlinear character of copper atom vibrations in Cu7PS6 which exceeds substantially the similar values for phosphorous and sulfur atoms. The large vibration nonlinearity of the copper atoms found in Cu7PS6 explains the diffusion-like heat transfer and the relatively low coefficient of the lattice thermal conductivity (κ = 0.7 W/(m K)), which is favorable to achieve the large thermoelectric figure of merit.

Morphological alterations of mouse skeletal muscles during early ageing are muscle specific.

One of the hallmarks of ageing is muscle wasting that may be preceded by morphological changes, such as capillary rarefaction. Muscle-specific changes in morphology in early ageing may differ between locomotor and respiratory muscles. To investigate this, we compared capillarization, fiber type composition, fiber cross-sectional area (FCSA) and oxidative capacity of individual fibers of the soleus (n = 6/5 for 20- and 79 weeks, respectively), extensor digitorum longus (EDL: n = 3/3) and diaphragm (n = 7/5) muscles in 20- (mature) and 79-week-old (early ageing) CD-1 female mice. There was no significant loss of soleus and EDL mass. The FCSA was larger and the capillary density lower at 79 than 20 weeks in the diaphragm, while in the EDL the opposite was found (both p ≤ 0.002) with no significant ageing-related differences in the soleus. The heterogeneity in capillary spacing, which may negatively impact on muscle oxygenation, was highest in muscles from 20-week-old mice, irrespective of muscle (p ≤ 0.011). Succinate dehydrogenase activity, indicative of oxidative capacity, and capillary to fiber ratio did not significantly change with age in any muscle. At all ages, the capillary supply to a fiber was positively related to FCSA in each muscle. We conclude that despite previously reported early age-related reductions in specific tension in both locomotor and respiratory muscles, morphological changes show a muscle-specific pattern in early ageing CD-1 mice. Specifically, early ageing was associated with 1) diaphragm hypertrophy 2) and fiber atrophy in the EDL that was not accompanied by angiogenesis, capillary rarefaction or reductions in oxidative capacity.

Long-Term Endurance and Power Training May Facilitate Motor Unit Size Expansion to Compensate for Declining Motor Unit Numbers in Older Age.

The evidence concerning the effects of exercise in older age on motor unit (MU) numbers, muscle fiber denervation and reinnervation cycles is inconclusive and it remains unknown whether any effects are dependent on the type of exercise undertaken or are localized to highly used muscles. MU characteristics of the vastus lateralis (VL) were assessed using surface and intramuscular electromyography in eighty-five participants, divided into sub groups based on age (young, old) and athletic discipline (control, endurance, power). In a separate study of the biceps brachii (BB), the same characteristics were compared in the favored and non-favored arms in eleven masters tennis players. Muscle size was assessed using MRI and ultrasound. In the VL, the CSA was greater in young compared to old, and power athletes had the largest CSA within their age groups. Motor unit potential (MUP) size was larger in all old compared to young (p < 0.001), with interaction contrasts showing this age-related difference was greater for endurance and power athletes than controls, and MUP size was greater in old athletes compared to old controls. In the BB, thickness did not differ between favored and non-favored arms (p = 0.575), but MUP size was larger in the favored arm (p < 0.001). Long-term athletic training does not prevent age-related loss of muscle size in the VL or BB, regardless of athletic discipline, but may facilitate more successful axonal sprouting and reinnervation of denervated fibers. These effects may be localized to muscles most involved in the exercise.

The age-related loss of skeletal muscle mass and function: Measurement and physiology of muscle fibre atrophy and muscle fibre loss in humans.

Age-related loss of skeletal muscle mass and function, sarcopenia, is associated with physical frailty and increased risk of morbidity (chronic diseases), in addition to all-cause mortality. The loss of muscle mass occurs incipiently from middle-age (∼1%/year), and in severe instances can lead to a loss of ∼50% by the 8-9th decade of life. This review will focus on muscle deterioration with ageing and highlight the two underpinning mechanisms regulating declines in muscle mass and function: muscle fibre atrophy and muscle fibre loss (hypoplasia) - and their measurement. The mechanisms of muscle fibre atrophy in humans relate to imbalances in muscle protein synthesis (MPS) and breakdown (MPB); however, since there is limited evidence for basal alterations in muscle protein turnover, it would appear that "anabolic resistance" to fundamental environmental cues regulating diurnal muscle homeostasis (namely physical activity and nutrition), underlie age-related catabolic perturbations in muscle proteostasis. While the 'upstream' drivers of the desensitization of aged muscle to anabolic stimuli are poorly defined, they most likely relate to impaired efficiency of the conversion of nutritional/exercise stimuli into signalling impacting mRNA translation and proteolysis. Additionally, loss of muscle fibres has been shown in cadaveric studies using anatomical fibre counts, and from iEMG studies demonstrating motor unit loss, albeit with few molecular investigations of this in humans. We suggest that defining countermeasures against sarcopenia requires improved understandings of the co-ordinated regulation of muscle fibre atrophy and fibre loss, which are likely to be inextricably linked.

Hip and spine bone mineral density are greater in master sprinters, but not endurance runners compared with non-athletic controls.

We examined bone density in older athletes and controls. Sprinters had greater hip and spine bone density than endurance athletes and controls, whereas values were similar in the latter two groups. These results could not be explained by differences in impact, muscle size or power between sprint and endurance athletes. PURPOSE: We examined the relationship between prolonged participation in regular sprint or endurance running and skeletal health at key clinical sites in older age, and the factors responsible for any associations which we observed. METHODS: We recruited 38 master sprint runners (28 males, 10 females, mean age 71 ± 7 years), 149 master endurance runners (111 males, 38 females, mean age 70 ± 6 years) and 59 non-athletic controls (29 males, 30 females, mean age 74 ± 5 years). Dual X-ray absorptiometry was used to assess hip and spine bone mineral density (BMD), body composition (lean and fat mass), whilst jump power was assessed with jumping mechanography. In athletes, vertical impacts were recorded over 7 days from a waist-worn accelerometer, and details of starting age, age-graded performance and training hours were recorded. RESULTS: In ANOVA models adjusted for sex, age, height, body composition, and jump power, sprinter hip BMD was 10 and 14% greater than that of endurance runners and controls respectively. Sprinter spine BMD was also greater than that of both endurance runners and controls. There were no differences in hip or spine BMD between endurance runners and controls. Stepwise regression showed only discipline (sprint/endurance), sex, and age as predictors of athlete spine BMD, whilst these variables and starting age were predictive of hip BMD. CONCLUSIONS: Regular running is associated with greater BMD at the fracture-prone hip and spine sites in master sprinters but not endurance runners. These benefits cannot be explained by indicators of mechanical loading measured in this study including vertical impacts, body composition or muscular output.

Failure to expand the motor unit size to compensate for declining motor unit numbers distinguishes sarcopenic from non-sarcopenic older men.

KEY POINTS: The age-related loss of muscle mass is related to the loss of innervating motor neurons and denervation of muscle fibres. Not all denervated muscle fibres are degraded; some may be reinnervated by an adjacent surviving neuron, which expands the innervating motor unit proportional to the numbers of fibres rescued. Enlarged motor units have larger motor unit potentials when measured using electrophysiological techniques. We recorded much larger motor unit potentials in relatively healthy older men compared to young men, but the older men with the smallest muscles (sarcopenia) had smaller motor unit potentials than healthy older men. These findings suggest that healthy older men reinnervate large numbers of muscle fibres to compensate for declining motor neuron numbers, but a failure to do so contributes to muscle loss in sarcopenic men. ABSTRACT: Sarcopenia results from the progressive loss of skeletal muscle mass and reduced function in older age. It is likely to be associated with the well-documented reduction of motor unit numbers innervating limb muscles and the increase in size of surviving motor units via reinnervation of denervated fibres. However, no evidence exists to confirm the extent of motor unit remodelling in sarcopenic individuals. The aim of the present study was to compare motor unit size and number between young (n = 48), non-sarcopenic old (n = 13), pre-sarcopenic (n = 53) and sarcopenic (n = 29) men. Motor unit potentials (MUPs) were isolated from intramuscular and surface EMG recordings. The motor unit numbers were reduced in all groups of old compared with young men (all P < 0.001). MUPs were higher in non-sarcopenic and pre-sarcopenic men compared with young men (P = 0.039 and 0.001 respectively), but not in the vastus lateralis of sarcopenic old (P = 0.485). The results suggest that extensive motor unit remodelling occurs relatively early during ageing, exceeds the loss of muscle mass and precedes sarcopenia. Reinnervation of denervated muscle fibres probably expands the motor unit size in the non-sarcopenic and pre-sarcopenic old, but not in the sarcopenic old. These findings suggest that a failure to expand the motor unit size distinguishes sarcopenic from pre-sarcopenic muscles.

The strength of weight-bearing bones is similar in amenorrheic and eumenorrheic elite long-distance runners.

Regular intense endurance exercise can lead to amenorrhea with possible adverse consequences for bone health. We compared whole body and regional bone strength and skeletal muscle characteristics between amenorrheic (AA: n = 14) and eumenorrheic (EA: n = 15) elite adult female long-distance runners and nonathletic controls (C: n = 15). Participants completed 3-day food diaries, dual-energy X-ray absorptiometry (DXA), magnetic resonance imaging (MRI), peripheral quantitative computed tomography (pQCT), and isometric maximal voluntary knee extension contraction (MVC). Both athlete groups had a higher caloric intake than controls, with no significant difference between athlete groups. DXA revealed lower bone mineral density (BMD) at the trunk, rib, pelvis, and lumbar spine in the AA than EA and C. pQCT showed greater bone size in the radius and tibia in EA and AA than C. The radius and tibia of AA had a larger endocortical circumference than C. Tibia bone mass and moments of inertia (Ix and Iy) were greater in AA and EA than C, whereas in the radius, only the proximal Iy was larger in EA than C. Knee extensor MVC did not differ significantly between groups. Amenorrheic adult female elite long-distance runners had lower BMD in the trunk, lumbar spine, ribs, and pelvis than eumenorrheic athletes and controls. The radius and tibia bone size and strength indicators were similar in amenorrheic and eumenorrheic athletes, suggesting that long bones of the limbs differ in their response to amenorrhea from bones in the trunk.

The reliability of methods to estimate the number and size of human motor units and their use with large limb muscles.

PURPOSE: Current methods for estimating muscle motor unit (MU) number provide values which are remarkably similar for muscles of widely differing size, probably because surface electrodes sample from similar and relatively small volumes in each muscle. We have evaluated an alternative means of estimating MU number that takes into account differences in muscle size. METHODS: Intramuscular motor unit potentials (MUPs) were recorded and muscle cross-sectional area (CSA) was measured using MRI to provide a motor unit number estimate (iMUNE). This was compared to the traditional MUNE method, using compound muscle action potentials (CMAP) and surface motor unit potentials (sMUPs) recorded using surface electrodes. Data were collected from proximal and distal regions of the vastus lateralis (VL) in young and old men while test-retest reliability was evaluated with VL, tibialis anterior and biceps brachii. RESULTS: MUPs, sMUPs and CMAPs were highly reliable (r = 0.84-0.91). The traditional MUNE, based on surface recordings, did not differ between proximal and distal sites of the VL despite the proximal CSA being twice the distal CSA. iMUNE, however, gave values that differed between young and old and were proportional to the muscle size. CONCLUSION: When evaluating the contribution that MU loss makes to muscle atrophy, such as in disease or ageing, it is important to have a method such as iMUNE, which takes into account any differences in total muscle size.

Improving green emission of Tb3+ ions in BaO-B2 O3 -P2 O5 glasses by means of Al3+ ions.

BaO-B2 O3 -P2 O5 glasses doped with a fixed concentration of Tb3+ ions and varying concentrations of Al2 O3 were synthesized, and the influence of the Al3+ ion concentration on the luminescence efficiency of the green emission of Tb3+ ions was investigated. The optical absorption, excitation, luminescence spectra and fluorescence decay curves of these glasses were recorded at ambient temperature. The emission spectra of terbium ions when excited at 393 nm exhibited two main groups of bands, corresponding to 5 D3  â†’ 7 Fj (blue region) and 5 D4  â†’ 7Fj (green region). From these spectra, the radiative parameters, viz., spontaneous emission probability A, total emission probability AT , radiative lifetime τ and fluorescent branching ratio ß, of different transitions originating from the 5 D4 level of Tb3+ ions were evaluated based on the Judd-Ofelt theory. A clear increase in the quantum efficiency and luminescence of the green emission of Tb3+ ions corresponding to 5 D4  â†’ 7 F5 transition is observed with increases in the concentration of Al2 O3 up to 3.0 mol%. The improvement in emission is attributed to the de-clustering of terbium ions by Al3+ ions and also to the possible admixing of wave functions of opposite parities. Copyright © 2016 John Wiley & Sons, Ltd.

Age-related neuromuscular changes affecting human vastus lateralis.

KEY POINTS: Skeletal muscle size and strength decline in older age. The vastus lateralis, a large thigh muscle, undergoes extensive neuromuscular remodelling in healthy ageing, as characterized by a loss of motor neurons, enlargement of surviving motor units and instability of neuromuscular junction transmission. The loss of motor axons and changes to motor unit potential transmission precede a clinically-relevant loss of muscle mass and function. ABSTRACT: The anterior thigh muscles are particularly susceptible to muscle loss and weakness during ageing, although how this is associated with changes to neuromuscular structure and function in terms of motor unit (MU) number, size and MU potential (MUP) stability remains unclear. Intramuscular (I.M.) and surface electromyographic signals were recorded from the vastus lateralis (VL) during voluntary contractions held at 25% maximal knee extensor strength in 22 young (mean ± SD, 25.3 ± 4.8 years) and 20 physically active older men (71.4 ± 6.2 years). MUP size, firing rates, phases, turns and near fibre (NF) jiggle were determined and MU number estimates (MUNEs) were made by comparing average surface MUP with maximal electrically-evoked compound muscle action potentials. Quadriceps cross-sectional area was measured by magnetic resonance imaging. In total, 379 individual MUs were sampled in younger men and 346 in older men. Compared to the MU in younger participants, those in older participants had 8% lower firing rates and larger MUP size (+25%), as well as increased complexity, as indicated by phases (+13%), turns (+20%) and NF jiggle (+11%) (all P < 0.0005). The MUNE values (derived from the area of muscle in range of the surface-electrode) in older participants were ∼70% of those in the young (P < 0.05). Taking into consideration the 30% smaller cross-sectional area of the VL, the total number of MUs in the older muscles was between 50% and 60% lower compared to in young muscles (P < 0.0005). A large portion of the VL MU pool is lost in older men and those recruited during moderate intensity contractions were enlarged and less stable. These MU changes were evident before clinically relevant changes to muscle function were apparent; nevertheless, the changes in MU number and size are probably a prelude to future movement problems.

Bioactivity studies on TiO2-bearing Na2O-CaO-SiO2-B2O3 glasses.

Soda lime silica borate glasses mixed with different concentrations of TiO2 are synthesized by the melt-quenching technique. As a part of study on bioactivity of these glasses, the samples were immersed in simulated body fluid (SBF) solution for prolonged times (~21 days) during which weight loss along with pH measurements is carried out at specific intervals of time. The XRD and SEM analyses of post-immersed samples confirm the formation of crystalline hydroxyapatite layer (HA) on the surface of the samples. To assess the role of TiO2 on the formation of HA layer and degradability of the samples the spectroscopic studies viz. optical absorption and IR spectral studies on post- and pre-immersed samples have been carried out. The analysis of the results of degradability together with spectroscopic studies as a function of TiO2 concentration indicated that about 6.0 mol% of TiO2 is the optimal concentration for achieving better bioactivity of these glasses. The presence of the maximal concentration octahedral titanium ions in this glass that facilitates the formation of HA layer is found to be the reason for such a higher bioactivity.

Structural, electronic, and optical features of CuAl(S(1-x)Se(x))2 solar cell materials.

Detailed first-principles calculations of the structural, electronic, and optical properties of solid solutions of the promising solar cell material CuAl(S(1-x)Se(x))2 over the whole range of Se concentration from x = 0 to x = 1 were performed. It was established that the calculated lattice parameters, band gap, and anisotropic refractive indices vary linearly with the Se concentration. The obtained linear dependences allow for reliable estimations of all these quantities for any value of x, which determines the solid solution composition. The calculated results were compared with the experimental data available for x = 0, 0.5, and 1.0; very good agreement was demonstrated, which gives confidence in the properties calculated for other Se concentrations (x = 0.25, 0.75). The findings from the present paper can be used in a straightforward way for the successful production of CuAl(S(1-x)Se(x))2 mixed compounds with desired optoelectronic parameters, which are defined by the composition-tuned mobility of the charge carriers in the upper valence band and the conduction band. Extension of the presented approach to other materials is also possible.

IR laser induced spectra in novel crystals CdTe-CuInTe2.

The novel crystalline alloys CdTe-CuInTe2 were synthesized. The photoinduced spectral changes of the anharmonic phonon modes were explored by cw CO2 laser at power about 2 kW in the vicinity of the 1650 cm(-1) mode. The changes of the intensities for principal phonon modes were found. These modes were assigned both to harmonic as well as anharmonic modes. All the measurements are studied after the Ir illumination. The performed quantum chemical calculations with application of the norm-conserving pseudopotential method and Green functions allow to identify the origin of the content dependent anharmonic phonon modes. Some correlation between the intensities of the corresponding phonon modes at about 1600-1700 cm(-1) and the corresponding IR induced changes were found.

Absorption and photoconductivity spectra of Ag2GeS3 crystal: experiment and theory.

Spectral features of polycrystalline Ag(2)GeS(3) samples synthesized from high-purity elements (at least 99.99 wt.% purity) in quartz ampoules evacuated to 0.1 Pa were explored. The band energy gap of Ag(2)GeS(3) crystals estimated from the fundamental absorption edge and photoconductivity spectra were found to be equal to 1.98 eV and 2.16 eV, respectively. Simultaneously we have performed calculations of the band structure, total and partial density of states and the electron charge density using the ab initio FP-LAPW method. All the calculations were performed with four different exchange-correlation (xc) potentials. It was found that the effect of using different xc is very marginal on the valence band maximum (VBM) while it is dramatically shifted the conduction band minimum (CBM) towards higher energies with respect to the Fermi energy position. Our theoretical results have given a band energy gap equal to 0.40 eV (for LDA), 0.42 eV (GGA), 1.03 eV (EVGGA) and 1.30 eV (mBJ) xc potentials. Thus the underestimation of the energy gap in LDA and GGA was partially corrected in EVGGA and mBJ model. As a remarkable fact mBJ did not bring the energy band gap very close to the experimental once. We have discovered that the Ag-s states have only a small effect on the conduction bands shifts whereas Ge-s states have a strong effect in extending of the gap, while remaining the valence bands unchanged.

Optical and photoconductivity spectra of novel Ag2In2SiS6 and Ag2In2GeS6 chalcogenide crystals.

Complex spectral studies of near-band gap and photoconductive spectra for novel Ag(2)In(2)SiS(6) and Ag(2)In(2)GeS(6) single crystals are presented. The spectral dependences of photoconductivity clearly show an existence of spectral maxima within the 450 nm-540 nm and 780 nm-920 nm. The fundamental absorption edge is analyzed by Urbach rule. The origin of the spectral photoconductivity spectral maxima is discussed. Temperature dependences of the spectra were done. The obtained spectral features allow to propose the titled crystals as photosensors. An analysis of the absorption and photoconductivity spectra is given within a framework of oversimplified spectroscopic model of complex chalcogenide crystals.

Effect of U on the electronic properties of neodymium gallate (NdGaO3): theoretical and experimental studies.

We have performed a density functional calculation for the centrosymmetric neodymium gallate using a full-potential linear augmented plane wave method with the LDA and LDA+U exchange correlation. In particular, we explored the influence of U on the band dispersion and optical transitions. Our calculations show that U = 0.55 Ry gives the best agreement with our ellipsometry data taken in the VUV spectral range with a synchrotron source. Our LDA+U (U = 0.55) calculation shows that the valence band maximum (VBM) is located at T and the conduction band minimum (CBM) is located at the center of the Brillouin zone, resulting in a wide indirect energy band gap of about 3.8 eV in excellent agreement with our experiment. The partial density of states show that the upper valence band originates predominantly from Nd-f and O-p states, with a small admixture of Nd-s/p and Ga-p B-p states, while the lower conduction band prevailingly originates from the Nd-f and Nd-d terms with a small contribution of O-p-Ga-s/p states. The Nd-f states in the upper valence band and lower conduction band have a significant influence on the energy band gap dispersion which is illustrated by our calculations. The calculated frequency dependent optical properties show a small positive uniaxial anisotropy.

Structural investigations on PbO-Sb(2)O(3)-B(2)O(3):CoO glass ceramics by means of spectroscopic and dielectric studies.

PbO-Sb(2)O(3)-B(2)O(3) glasses mixed with different concentrations of CoO (ranging from 0 to 2.0 mol%) were crystallized. The samples were characterized by x-ray diffraction, scanning electron microscopy and differential scanning calorimetric techniques. The x-ray diffraction and scanning electron microscopic studies have revealed the presence of CoSb(2)O(6), Co(2.33)Sb(0.67)O(4), Pb(5)Sb(2)O(8),Pb(3)(SbO(4))(2), PbB(4)O(7) and Co(3)O(4) crystalline phases in these samples. The DSC studies have indicated the spreading of the crystallization from the inside to the surface of the samples as the concentration of the crystallizing agent is increased. The IR and Raman spectroscopic studies have pointed out the existence of conventional BO(3), BO(4), SbO(4) and also Co(III)-O structural units in the glass ceramic samples. These studies have further indicated the decreasing concentration of symmetrical structural vibrational groups with increase in the concentration of CoO. The results of various studies, namely dielectric properties over a range of frequency and temperature, photo-induced birefringence, optical absorption, fluorescence and magnetic susceptibility at room temperature of PbO-Sb(2)O(3)-B(2)O(3):CoO glass ceramics, have also been reported. The variations observed as a function of the concentration of crystallizing agent in all these properties have been analyzed in the light of different oxidation states and environments of cobalt ions in the glass ceramic network.

Second order optical effects in Au nanoparticle-deposited ZnO nanocrystallite films.

Photoinduced second harmonic generation (SHG) in Au nanoparticle-deposited ZnO nanocrystallite (NC) films was explored by applying bicolor coherent treatment of a Nd-YAG laser with wavelength 1.06 µm and its SHG. We have established that coexistence of the ZnO and Au nanoparticles gives a substantially larger SHG output with respect to pure ZnO NC deposited on the glass substrate. It was established that the value of the second order susceptibility is about 23 pm V(-1). Better nonlinear optical susceptibilities were obtained during phototreatment at temperatures near 30-35 °C for the Au doped samples. The samples without gold NCs are temperature independent. Generally an increasing temperature leads to a decrease of the optical SHG.